[gmx-users] shall we add ions in FEP?

Albert mailmd2011 at gmail.com
Thu Apr 11 11:06:55 CEST 2013


  I found that in the free energy calculation tutorial, the ligand was 
placed in "pure" solvent which doesn't have any ions..... I am just 
wondering, will it be better to add 0.15 M NaCl in the system especially 
when we would like to calculate protein/ligand binding energy through FEP?


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